5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C20H23N5O2 — CID 95099046

IUPAC5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(-c2ccccc2)cc2nn(CC(=O)N3CCC[C@@H](C)C3)c(=O)n12
InChIInChI=1S/C20H23N5O2/c1-14-7-6-10-23(12-14)19(26)13-24-20(27)25-15(2)21-17(11-18(25)22-24)16-8-4-3-5-9-16/h3-5,8-9,11,14H,6-7,10,12-13H2,1-2H3/t14-/m1/s1
InChIKeySLUURNZYRGBSEE-CQSZACIVSA-N
MW365.44 g/mol
LogP2.12
Rot. Bonds3

About 5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 95099046) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID95099046
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(-c2ccccc2)cc2nn(CC(=O)N3CCC[C@@H](C)C3)c(=O)n12
InChIInChI=1S/C20H23N5O2/c1-14-7-6-10-23(12-14)19(26)13-24-20(27)25-15(2)21-17(11-18(25)22-24)16-8-4-3-5-9-16/h3-5,8-9,11,14H,6-7,10,12-13H2,1-2H3/t14-/m1/s1
InChIKeySLUURNZYRGBSEE-CQSZACIVSA-N
XLogP2.12
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 51363612
2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 95099050
1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-phenyltetrazol-5-one
CID 9379927
2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide
CID 50927038
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 23936357
2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 7659647
5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 53156620
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-pyridin-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 53156812
N-cyclohexyl-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 51363548
2-[2-(azepan-1-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 7659649
2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 50847281
N,N-diethyl-2-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide
CID 55831073

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 95099046) is 5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(-c2ccccc2)cc2nn(CC(=O)N3CCC[C@@H](C)C3)c(=O)n12.
What is the InChIKey of 5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is SLUURNZYRGBSEE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-14-7-6-10-23(12-14)19(26)13-24-20(27)25-15(2)21-17(11-18(25)22-24)16-8-4-3-5-9-16/h3-5,8-9,11,14H,6-7,10,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of 5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 365.44 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 95099046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).